Gaussian 09 GINC-KIMIK2124 CBGUSER 000025391 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,10,20,18,19,17,16,9,13,14,15,11,4,12,6,7,8,5,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCC3CC3C3CCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s5s6;s3;s4;s1;s5;s2s9;s7;s8;s8;s11;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s6;s6;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28668.inp" -scrdir="/scratch/" chk=000025391.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 3 6 10 12 21 22 4 5 8 9 23 24 7 11 7 25 26 13 14 15 12 27 28 29 30 31 16 32 33 34 17 35 18 36 19 37 17 38 39 20 40 20 41 42 43 44 45 46 47 48 1.498 1.4732 1.4499 1.4582 1.464 1.4639 1.5462 1.5239 1.5415 1.5232 1.0984 1.0985 1.3993 1.3869 1.4943 1.0957 1.0945 1.3837 1.3905 1.3906 1.5277 1.0963 1.0913 1.0938 1.0952 1.0958 1.3966 1.0845 1.0982 1.0975 1.3961 1.0845 1.3948 1.0845 1.3949 1.0838 1.4042 1.0867 1.0867 1.3947 1.086 1.395 1.0861 1.0861 1.0959 1.096 1.0958 1.0944 1.0972 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 6 12 12 21 1 1 1 4 4 5 3 3 3 9 9 23 3 3 7 1 1 1 7 7 25 5 5 6 3 3 14 4 4 4 12 12 27 1 1 1 29 29 30 5 5 16 2 2 2 9 9 33 7 7 17 8 8 18 8 8 19 11 11 17 13 13 16 14 14 20 15 15 20 18 18 19 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 10 10 21 22 22 4 5 8 5 8 8 9 23 24 23 24 24 7 11 11 7 25 26 25 26 26 6 13 13 14 15 15 12 27 28 27 28 28 29 30 31 30 31 31 16 32 32 9 33 34 33 34 34 17 35 35 18 36 36 19 37 37 17 38 38 16 39 39 20 40 40 20 41 41 19 42 42 43 44 45 44 45 45 46 47 48 47 48 48 109.0322 118.5339 114.2862 110.6154 110.6187 110.2822 105.4948 102.6854 114.6685 107.7084 114.2553 111.1457 110.9459 111.1047 110.5707 108.6162 108.3779 107.0974 109.6511 129.5404 120.8038 104.4042 112.3743 109.9754 109.4407 110.9693 109.5948 109.8508 121.3714 128.7461 119.6857 119.6956 120.6187 110.6187 111.781 109.0748 107.9331 109.4271 107.9434 113.4974 111.0493 109.6795 108.6719 107.2318 106.4001 118.2866 121.3746 120.3383 110.3254 111.1817 109.4505 109.9535 108.645 107.1987 118.1405 121.2356 120.6237 119.6954 122.2401 118.0616 119.6823 123.3441 116.9735 120.7044 119.7316 119.5635 120.691 119.7457 119.5629 120.0023 120.0195 119.9781 120.0025 120.0471 119.9504 119.9989 120.006 119.9951 110.5661 112.1659 110.624 108.3675 106.5138 108.4029 111.9711 110.3037 112.6207 104.5595 109.5398 107.4453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 1 1 4 4 5 5 3 3 3 23 23 23 24 24 24 3 3 11 11 3 3 7 7 1 1 25 25 26 26 5 5 6 6 3 3 15 15 3 3 14 14 4 4 4 27 27 27 28 28 28 5 5 32 32 7 7 35 35 8 8 36 36 8 8 37 37 11 11 38 38 14 14 40 40 15 15 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 4 5 8 4 5 8 7 25 26 7 25 26 29 30 31 29 30 31 9 33 34 9 33 34 43 44 45 43 44 45 46 47 48 46 47 48 9 23 24 9 23 24 9 23 24 7 11 7 11 7 11 14 15 14 15 14 15 12 27 28 12 27 28 12 27 28 6 13 6 13 16 32 16 32 5 13 5 13 5 13 17 35 17 35 18 36 18 36 19 37 19 37 2 33 34 2 33 34 2 33 34 17 38 17 38 16 39 16 39 20 40 20 40 20 41 20 41 13 39 13 39 19 42 19 42 18 42 18 42 -132.7826 -20.0802 100.6024 94.1552 -153.1424 -32.4598 20.8591 -97.6523 139.9691 156.0952 37.5838 -84.7948 72.3103 -50.4668 -167.7854 -58.4251 178.7978 61.4792 -178.5945 59.1413 -59.0976 58.9092 -63.355 178.4061 58.7674 -62.3153 176.516 -178.54 60.3772 -60.7915 -74.2998 169.705 49.6743 163.0096 47.0144 -73.0163 51.5798 172.5192 -68.701 -57.5516 63.3878 -177.8324 178.4466 -60.614 58.1658 11.6539 -169.1406 122.7129 -58.0816 -111.4226 67.7829 -55.8923 124.0863 -177.8564 2.1222 60.0038 -120.0176 178.7182 -60.976 58.3126 56.3215 176.6272 -64.0841 -59.7067 60.5991 179.8877 0.8306 178.9529 -178.456 -0.3338 -179.2242 0.5155 -0.0953 179.6444 -13.2675 168.7882 107.2248 -70.7195 -131.7018 50.3539 0.5535 -179.289 178.2888 -1.5537 179.9874 -0.6456 0.009 179.376 -179.9833 0.1389 -0.0049 -179.8827 179.1309 -57.885 59.1472 56.5517 179.5359 -63.432 -60.674 62.3101 179.3422 0.2869 -179.9739 -179.4556 0.2836 -0.3575 179.8657 179.486 -0.2908 -0.0113 179.8583 -179.4046 0.465 0.003 -179.9589 179.8885 -0.0734 -0.0604 179.7169 -179.8 -0.0228 0.0095 179.9563 -179.8601 0.0867 -0.0054 -179.9522 179.9566 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 279 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 15270 LenP2D= 48336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.33D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00210 0.00370 0.00504 0.00576 0.00655 0.00809 0.00872 0.00944 0.01116 0.01252 0.01430 0.01629 0.01692 0.02075 0.02101 0.02106 0.02143 0.02156 0.02158 0.02160 0.02170 0.02172 0.02201 0.02203 0.02221 0.02230 0.02241 0.02544 0.03637 0.03783 0.04179 0.04575 0.04857 0.04904 0.05200 0.05557 0.06559 0.07050 0.07063 0.07102 0.07265 0.07474 0.07504 0.07608 0.08156 0.08493 0.08590 0.09202 0.09608 0.10026 0.12059 0.12301 0.12787 0.13032 0.15487 0.15824 0.15935 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16008 0.16018 0.16029 0.16071 0.16104 0.16159 0.17831 0.17916 0.18470 0.18981 0.21862 0.21997 0.22006 0.22020 0.22355 0.22651 0.23035 0.23560 0.24573 0.25549 0.27838 0.28529 0.29005 0.29636 0.30336 0.30973 0.32086 0.32681 0.33459 0.33788 0.33877 0.33942 0.33980 0.34010 0.34074 0.34113 0.34132 0.34143 0.34156 0.34202 0.34263 0.34298 0.34354 0.34440 0.34779 0.35097 0.35200 0.35226 0.35265 0.35274 0.35377 0.35459 0.35502 0.35701 0.36365 0.36615 0.36884 0.38122 0.39539 0.40298 0.42369 0.42775 0.43059 0.44628 0.45793 0.46196 0.46341 0.47224 0.47399 0.47541 0.51617 RFO step: Lambda=-1.91214582D-08. 1 2 0.00097533 0.00000067 0.00000042 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.86138 2.79971 2.76772 2.80494 2.79108 2.79091 2.94482 2.89527 2.94794 2.91449 2.09726 2.09559 2.67169 2.66074 2.86453 2.11883 2.09525 2.66157 2.68820 2.68286 2.91289 2.08797 2.08907 2.10996 2.08614 2.09062 2.67527 2.07138 2.12690 2.09518 2.67663 2.07158 2.66621 2.07037 2.67162 2.06844 2.67749 2.07090 2.07106 2.67279 2.07151 2.66892 2.07174 2.07076 2.08813 2.11938 2.08839 2.08314 2.08788 2.11986 1.93861 2.07804 2.02732 1.94714 1.97787 1.94524 1.91634 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0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.006288 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.451931e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 3 6 10 12 21 22 4 5 8 9 23 24 7 11 7 25 26 13 14 15 12 27 28 29 30 31 16 32 33 34 17 35 18 36 19 37 17 38 39 20 40 20 41 42 43 44 45 46 47 48 1.5142 1.4815 1.4646 1.4843 1.477 1.4769 1.5583 1.5321 1.56 1.5423 1.1098 1.1089 1.4138 1.408 1.5158 1.1212 1.1088 1.4084 1.4225 1.4197 1.5414 1.1049 1.1055 1.1165 1.1039 1.1063 1.4157 1.0961 1.1255 1.1087 1.4164 1.0962 1.4109 1.0956 1.4138 1.0946 1.4169 1.0959 1.096 1.4144 1.0962 1.4123 1.0963 1.0958 1.105 1.1215 1.1051 1.1023 1.1049 1.1218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 3 3 6 12 12 21 1 1 1 4 4 5 3 3 3 9 9 23 3 3 7 1 1 1 7 7 25 5 5 6 3 3 14 4 4 4 12 12 27 1 1 1 29 29 30 5 5 16 2 2 2 9 9 33 7 7 17 8 8 18 8 8 19 11 11 17 13 13 16 14 14 20 15 15 20 18 18 19 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 10 10 21 22 22 4 5 8 5 8 8 9 23 24 23 24 24 7 11 11 7 25 26 25 26 26 6 13 13 14 15 15 12 27 28 27 28 28 29 30 31 30 31 31 16 32 32 9 33 34 33 34 34 17 35 35 18 36 36 19 37 37 17 38 38 16 39 39 20 40 40 20 41 41 19 42 42 43 44 45 44 45 45 46 47 48 47 48 48 111.0741 119.0627 116.1571 111.5629 113.3237 111.454 109.7984 100.5736 111.3776 112.2519 111.8945 110.4306 114.2182 108.5199 108.8515 110.2469 108.2782 106.4337 111.0099 128.3894 120.5774 102.8078 112.8966 110.6899 110.4782 113.1909 106.8985 109.5346 120.8029 129.6419 119.862 122.342 117.6395 111.4313 109.1834 109.2045 109.3295 110.4183 107.1706 113.9052 110.131 109.2953 107.7845 108.0521 107.4557 118.9405 120.7114 120.3478 113.6202 111.2217 107.1253 109.2587 108.7113 106.6177 118.8116 120.8703 120.3181 121.3343 119.4418 119.2104 121.242 120.223 118.5325 120.4528 119.8642 119.6829 120.4095 119.8848 119.7056 120.2972 119.6922 120.0091 120.372 119.6368 119.991 119.1138 120.4473 120.4383 109.7093 113.4914 109.7245 107.9035 108.0213 107.8272 110.4301 109.3283 113.0532 107.7642 108.1174 107.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 6 6 10 10 10 3 3 3 10 10 10 3 3 3 6 6 6 21 21 21 22 22 22 12 12 12 22 22 22 12 12 12 21 21 21 1 1 1 5 5 5 8 8 8 1 1 4 4 8 8 1 1 4 4 5 5 3 3 3 23 23 23 24 24 24 3 3 11 11 3 3 7 7 1 1 25 25 26 26 5 5 6 6 3 3 15 15 3 3 14 14 4 4 4 27 27 27 28 28 28 5 5 32 32 7 7 35 35 8 8 36 36 8 8 37 37 11 11 38 38 14 14 40 40 15 15 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 3 3 3 3 3 3 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 7 7 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 4 5 8 4 5 8 7 25 26 7 25 26 29 30 31 29 30 31 9 33 34 9 33 34 43 44 45 43 44 45 46 47 48 46 47 48 9 23 24 9 23 24 9 23 24 7 11 7 11 7 11 14 15 14 15 14 15 12 27 28 12 27 28 12 27 28 6 13 6 13 16 32 16 32 5 13 5 13 5 13 17 35 17 35 18 36 18 36 19 37 19 37 2 33 34 2 33 34 2 33 34 17 38 17 38 16 39 16 39 20 40 20 40 20 41 20 41 13 39 13 39 19 42 19 42 18 42 18 -140.1522 -21.6873 95.3396 80.854 -160.6812 -43.6543 22.4277 -96.6162 143.5953 162.7133 43.6694 -76.1191 74.4057 -46.8135 -164.6427 -62.5855 176.1952 58.3661 -169.0531 67.1677 -48.9788 64.1729 -59.6063 -175.7528 56.8073 -63.9735 175.3326 -175.4068 63.8124 -56.8816 -61.0557 -179.4592 60.2203 172.113 53.7095 -66.611 59.2427 -177.331 -61.8863 -51.7353 71.691 -172.8643 -176.5489 -53.1227 62.3221 12.4389 -169.3291 129.0968 -52.6712 -105.2866 72.9454 -75.0312 100.3129 161.6477 -23.0082 35.8296 -148.8263 -177.3949 -56.5273 60.3564 60.1161 -179.0164 -62.1327 -55.9491 64.9185 -178.1978 0.5893 179.0934 -177.8011 0.703 -178.9231 0.9067 -0.8402 178.9896 -13.7481 167.9205 106.9699 -71.3616 -133.1919 48.4767 -0.0975 179.8906 178.0717 -1.9403 175.7333 -5.6123 0.1732 178.8276 -175.8347 4.7519 -0.3923 -179.8058 173.463 -61.6972 54.2906 52.6809 177.5208 -66.4914 -64.9909 59.849 175.8368 0.3906 -179.7025 -179.4399 0.467 -0.3514 179.7628 179.6605 -0.2253 0.0516 179.6051 -178.6059 0.9476 0.3895 -179.5061 179.8126 -0.083 0.2053 -179.9087 -179.7018 0.1842 -0.0639 179.6459 -179.616 0.0938 -0.153 -179.8628 179.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,10,20,18,19,17,16,9,13,14,15,11,4,12,6,7,8,5,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCC3CC3C3CCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s5s6;s3;s4;s1;s5;s2s9;s7;s8;s8;s11;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s6;s6;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.038849 0.000000 1.498034 4.979691 0.000000 2.423271 3.795823 1.546153 0.000000 2.359859 5.157131 1.523883 2.479146 0.000000 1.473159 5.692866 2.419423 3.563328 2.368725 0.000000 2.344842 5.558617 2.390467 3.475452 1.399269 1.494283 0.000000 2.558911 6.341508 1.541526 2.593286 2.528508 3.390217 3.419473 0.000000 2.785640 2.451036 2.528749 1.523202 2.904988 3.614870 3.500091 3.926312 0.000000 1.449938 5.930580 2.534071 3.301040 3.686310 2.455516 3.646701 2.933493 3.844257 0.000000 3.719527 5.494055 2.633801 3.150481 1.386948 3.686519 2.422655 3.290462 3.543623 5.020801 0.000000 4.214918 1.458180 3.884595 2.508537 4.299463 5.122043 4.985014 5.101380 1.527665 5.068866 4.657131 0.000000 3.695509 6.239787 3.711284 4.681171 2.426625 2.595327 1.383714 4.636402 4.503285 4.955012 2.829889 5.881199 0.000000 3.101868 7.512262 2.536349 3.880746 3.080665 3.461079 3.571376 1.390541 5.062557 3.261752 3.839848 6.361184 4.613353 0.000000 3.648371 6.615439 2.536562 2.873096 3.595338 4.694522 4.686701 1.390644 4.388081 3.809483 4.047180 5.229310 5.882443 2.416050 0.000000 4.682266 6.166375 3.859731 4.431754 2.389537 4.243598 2.765472 4.534642 4.520798 6.037176 1.396585 5.590775 2.433538 4.819492 5.381030 0.000000 4.672849 6.509415 4.276681 5.058697 2.770870 3.821899 2.384540 5.084812 4.926735 6.010089 2.434109 6.136965 1.396114 5.144785 6.164105 1.404192 0.000000 4.419518 8.740849 3.821051 5.000005 4.380833 4.806052 4.917413 2.408469 6.309517 4.316320 4.927763 7.508424 5.855550 1.394803 2.789837 5.862787 6.271510 0.000000 4.818796 7.983312 3.821176 4.265529 4.756857 5.758225 5.778515 2.408458 5.782400 4.743738 5.091012 6.577094 6.899820 2.789646 1.394872 6.332510 7.131580 2.415963 0.000000 5.131427 8.947255 4.322591 5.154416 5.075488 5.804026 5.873593 2.781066 6.611665 4.956017 5.465390 7.600949 6.888366 2.415819 2.416144 6.542897 7.178258 1.394713 1.395017 0.000000 6.386903 1.463961 6.247602 4.910854 6.496023 7.131728 6.993324 7.503314 3.758409 7.167054 6.708485 2.402646 7.657187 8.750385 7.579705 7.383276 7.828356 9.910193 8.893582 9.973815 0.000000 5.332327 1.463913 5.197532 4.264340 4.935189 5.649068 5.209257 6.634209 2.859018 6.465832 5.047714 2.402655 5.583751 7.690697 7.075390 5.411284 5.667138 8.974740 8.453479 9.311530 2.402503 0.000000 3.398754 4.059118 2.195452 1.098375 2.758542 4.399271 4.001362 2.870908 2.143535 4.293943 2.929453 2.700738 5.057120 4.197563 2.813313 4.242567 5.141291 5.170546 4.126761 5.142068 5.003061 4.408755 0.000000 2.739149 4.064411 2.188820 1.098530 3.447935 4.114910 4.341077 2.844197 2.140568 3.134322 4.196692 2.724611 5.625966 4.155771 2.801158 5.507338 6.107249 5.125687 4.104729 5.105143 5.009037 4.848450 1.767107 0.000000 2.144636 6.771452 3.012055 4.363368 3.008824 1.095653 2.126774 3.530843 4.633299 2.614193 4.257159 6.142557 2.986853 3.169334 4.890040 4.739587 4.230412 4.373947 5.744431 5.532405 8.201193 6.741092 5.156964 4.821220 0.000000 2.114164 5.508770 3.278593 4.130040 3.184516 1.094479 2.145069 4.401808 3.795282 2.920328 4.426578 5.204518 2.893982 4.534340 5.647188 4.824890 4.208738 5.863570 6.761028 6.852483 6.949281 5.428824 5.036104 4.631210 1.789598 0.000000 2.441176 2.647718 2.803361 2.181997 3.305223 3.226589 3.510913 4.239799 1.096250 3.341547 4.224970 2.137014 4.548419 5.232030 4.858898 5.107683 5.244027 6.522679 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3.080556 2.802174 5.288764 4.006207 2.918743 4.451118 5.384775 5.025608 4.208302 5.116730 5.184165 4.710314 0.000000 2.761252 4.094606 2.185151 1.108939 3.507058 4.177581 4.426487 2.833217 2.163604 3.007302 4.277635 2.737568 5.742073 4.236119 2.758843 5.623490 6.238221 5.221945 4.114433 5.182170 4.972003 5.019165 1.777022 0.000000 2.178243 7.282497 3.076048 4.493822 3.060076 1.121234 2.178115 3.468787 4.995534 2.720642 4.326020 6.486160 3.070645 3.222088 4.677026 4.833799 4.331299 4.295285 5.477009 5.326245 8.628177 7.558497 5.252779 4.855857 0.000000 2.141275 6.191676 3.358078 4.351988 3.248786 1.108760 2.202465 4.388211 4.285331 2.914594 4.516771 5.711334 2.979576 4.595832 5.538800 4.938129 4.319728 5.837634 6.610433 6.746313 7.556164 6.407559 5.286736 4.749913 1.791436 0.000000 2.663592 2.734356 2.819176 2.172403 3.297410 3.531100 3.670578 4.283476 1.104904 3.484433 4.124193 2.173548 4.708603 5.381384 4.884216 5.063134 5.309673 6.680334 6.288400 7.075856 4.053895 3.357140 3.096367 2.518494 4.579982 3.586145 0.000000 3.422010 2.844496 2.849536 2.173111 2.681602 4.009236 3.429863 4.266720 1.105489 4.613309 2.897460 2.187947 4.189326 5.246652 5.000260 3.751515 4.314463 6.571343 6.377190 7.064142 4.244077 2.802821 2.530204 3.078212 5.046892 4.309814 1.778795 0.000000 2.171886 7.092470 3.017216 3.982910 4.105303 2.857656 4.048473 2.875948 4.900538 1.116541 5.419872 6.062542 5.335214 3.245300 3.315264 6.438321 6.403989 3.941244 4.003044 4.284471 8.163358 7.842415 4.781204 3.713056 2.629057 3.428306 4.524950 5.470737 0.000000 2.115824 5.660238 2.757756 2.970400 4.156302 3.439725 4.443255 3.078455 3.758204 1.103939 5.391751 4.627190 5.833322 4.087587 3.156840 6.583993 6.768871 4.933336 4.196754 4.987824 6.577345 6.622699 3.872507 2.348857 3.769117 3.853643 3.390821 4.597667 1.793964 0.000000 2.107095 6.241669 3.477091 4.082438 4.440303 2.751161 4.144118 4.059278 4.446328 1.106311 5.829346 5.520498 5.369179 4.670330 4.576195 6.755597 6.563705 5.606966 5.532852 5.995821 7.295067 7.036990 5.118045 3.788410 2.974286 2.734560 3.712070 5.087282 1.798929 1.781940 0.000000 4.268222 5.619043 2.930725 3.104949 2.181832 4.573657 3.447252 3.381597 3.611094 5.492900 1.096129 4.581116 3.947426 3.820460 4.219441 2.184892 3.452612 4.890389 5.207549 5.502934 6.808394 5.422454 2.595756 4.125682 5.157181 5.401996 4.406935 3.043410 5.834593 5.613861 6.349473 0.000000 5.068877 2.163185 4.274117 2.806255 4.702415 6.108961 5.746474 5.256823 2.187976 5.804369 4.703461 1.125505 6.635362 6.527964 5.330336 5.746127 6.625088 7.610792 6.610566 7.655003 2.792152 2.762802 2.596268 3.106986 7.062219 6.471180 3.101709 2.525638 6.657101 5.293885 6.360129 4.255485 0.000000 4.540488 2.098002 4.189946 2.731058 5.040028 5.772945 5.867499 5.187123 2.168362 4.890666 5.512493 1.108720 6.962924 6.560022 5.120683 6.661031 7.304166 7.619390 6.421008 7.568513 2.576516 3.400962 3.073140 2.451981 6.693921 5.995919 2.537080 3.091506 5.832355 4.209821 5.276178 5.277037 1.791582 0.000000 4.264884 7.493322 4.611822 5.739622 3.450764 2.946924 2.183999 5.459437 5.618487 5.447129 3.947563 7.088044 1.096233 5.148448 6.865461 3.452697 2.185306 6.336776 7.800916 7.582233 8.969056 7.137201 6.278587 6.554874 3.192299 2.965295 5.340212 5.042190 5.696950 6.347176 5.585831 5.043639 7.537468 7.733755 0.000000 3.243703 7.787016 2.768918 4.238728 2.574815 3.022505 2.751995 2.180841 5.264585 3.945366 3.230369 6.662152 3.523956 1.095591 3.428446 3.901306 4.027301 2.167875 3.908719 3.436791 9.076028 7.976272 4.441498 4.769653 2.675776 4.099636 5.413339 5.176103 3.584448 4.564788 4.787174 3.735113 6.824175 6.942386 4.182876 0.000000 3.691663 6.057992 2.831326 2.587473 4.185831 4.983256 5.216846 2.185888 4.063703 3.594253 4.802526 4.611770 6.529311 3.433142 1.094573 6.200164 6.940779 3.909643 2.162202 3.432068 6.807376 6.905547 2.529403 2.087066 5.264521 5.826122 4.507138 4.740064 3.690714 2.962337 4.619337 4.457130 4.625028 4.276929 7.382099 4.347349 0.000000 5.745569 6.987654 4.814587 5.286972 3.427435 5.405441 3.908247 5.383799 5.326268 7.144127 2.179490 6.358109 3.447935 5.321710 6.480886 1.095875 2.178590 6.350926 7.350565 7.302413 8.273273 6.303882 5.004919 6.377752 5.907687 6.022978 5.891542 4.393768 7.452493 7.542832 7.813359 2.515213 6.115070 7.254376 4.353206 4.742848 6.869527 0.000000 5.744623 7.809750 5.429214 6.285839 3.911086 4.811756 3.427452 6.173740 6.127750 7.127215 3.447880 7.410883 2.180426 5.852566 7.521471 2.178906 1.095960 6.958670 8.414059 8.176737 9.237228 7.098735 6.423748 7.317631 5.174181 5.114623 6.261786 5.225908 7.400465 7.826355 7.518653 4.353192 7.521961 8.274544 2.515864 4.926887 8.024007 2.502642 0.000000 5.261192 9.831029 4.754643 6.010334 4.936417 5.257471 5.233536 3.457307 7.317738 5.421308 5.352901 8.547281 5.906941 2.173590 3.911500 6.009927 6.264458 1.096196 3.433282 2.180134 10.987348 10.162663 6.000199 6.258897 4.620046 6.293205 7.544179 7.378240 4.645865 5.848942 6.307607 5.521385 8.579795 8.641357 6.449123 2.488612 5.005822 6.619997 7.026493 0.000000 5.548037 8.517782 4.785134 4.976776 5.928608 6.582145 6.851732 3.455821 6.498664 5.177367 6.411364 7.057237 8.061034 3.909642 2.175664 7.689209 8.426574 3.433609 1.096319 2.178196 9.193605 9.334160 4.748980 4.553896 6.474552 7.532567 6.917151 7.068038 4.737760 4.712758 6.188453 6.016972 6.946923 6.684012 8.859154 5.004978 2.478736 8.261464 9.447690 4.344181 0.000000 6.170957 10.150315 5.517495 6.306031 6.234649 6.710475 6.882031 3.959995 7.818678 5.938183 6.649330 8.723952 7.841229 3.445028 3.446703 7.636879 8.181175 2.184501 2.182556 1.095801 11.055961 10.746280 6.133292 6.196645 6.243670 7.741094 8.157709 8.145929 5.156126 5.927490 6.912100 6.465527 8.646509 8.557929 8.510610 4.341909 4.335275 8.181699 9.065202 2.517926 2.515490 0.000000 6.565711 2.122091 6.407626 4.996691 7.083967 7.662206 7.761821 7.494754 4.053517 6.854206 7.452438 2.674352 8.698118 8.852736 7.412459 8.418280 8.991390 9.934730 8.675021 9.864269 1.104989 3.396074 5.279349 4.745119 8.655167 7.645072 4.168304 4.707144 7.871542 6.181735 6.986252 7.229870 3.140568 2.318013 9.369269 9.171361 6.514399 8.911045 9.848573 10.951620 8.839876 10.833928 0.000000 7.206841 2.181710 6.734061 5.271553 7.136963 8.203001 7.965907 7.815098 4.277695 7.776671 7.159173 2.795740 8.736585 9.121827 7.799451 8.000258 8.743100 10.217599 9.055072 10.196094 1.121527 2.787796 5.240796 5.315343 9.237179 8.293814 4.740104 4.587447 8.756648 7.180732 8.066838 6.788225 2.673388 2.993409 9.505454 9.388021 6.957176 8.283631 9.515812 11.204457 9.252158 11.166108 1.800213 0.000000 7.335592 2.122389 7.212253 5.911839 7.555103 8.185006 8.099045 8.485972 4.636605 7.863527 7.769822 3.404208 8.794053 9.752539 8.635360 8.485242 8.966799 10.951086 9.968826 11.057027 1.105130 2.668669 6.183155 5.942373 9.261279 8.032832 4.701966 4.936879 8.935126 7.378269 7.909820 7.637887 3.804947 3.586411 9.394324 9.898870 7.844185 8.881478 9.678941 11.905757 10.252432 12.075151 1.788266 1.799455 0.000000 5.234576 2.129074 4.980795 4.195288 4.666524 5.615223 5.060703 6.442941 2.732893 6.328913 4.685924 2.749803 5.437282 7.397480 7.124056 5.077322 5.435111 8.743439 8.514373 9.248056 3.396908 1.102350 4.498845 4.870175 6.724527 5.546931 2.924230 2.187659 7.310582 6.290188 6.524399 4.843983 3.142491 3.756907 6.070867 7.227079 6.737460 5.493137 6.065479 9.517851 9.140131 10.329079 4.227483 3.821794 3.645432 0.000000 6.715447 2.117087 6.541365 5.537194 6.401008 7.203782 6.792780 7.974242 4.048065 7.626117 6.417504 3.419487 7.171504 9.034641 8.483543 6.806811 7.169285 10.351596 9.874881 10.738487 2.637752 1.104858 5.799957 5.990972 8.323673 7.019765 4.150613 3.805235 8.674699 7.440695 7.708574 6.458625 3.768726 4.206868 7.729899 8.939451 7.934509 7.124136 7.724177 11.179385 10.382142 11.807912 3.638441 3.068338 2.384266 1.782995 0.000000 6.427967 2.176487 5.855329 4.741432 5.674997 7.029098 6.390665 7.125504 3.496099 7.440751 5.405209 2.791937 6.818401 8.188992 7.555041 5.891828 6.578485 9.429401 8.883972 9.748418 2.803979 1.121780 4.680710 5.325398 8.106229 7.123153 4.069056 3.107682 8.390004 7.190709 7.779070 5.197743 2.607799 3.766723 7.582990 8.174761 7.020548 6.056576 7.195529 10.268650 9.361855 10.782988 3.819595 2.687450 3.142755 1.800733 1.801220 0.000000 0.3587876 0.1916748 0.1521690 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 263 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 15127 LenP2D= 47577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.69D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 262 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -885.560234163100 -885.705249580481 -0.145015417381 -885.944752614551 -0.239503034069 -885.945622549531 -0.000869934980 -885.951119486481 -0.005496936950 -885.951289204379 -0.000169717898 -885.951322434350 -0.000033229971 -885.951327166499 -0.000004732149 -885.951297091549 0.000030074950 -885.951297433801 -0.000000342251 -885.951297410737 0.000000023064 -885.951297642958 -0.000000232221 -885.951297652411 -0.000000009453 -885.951297652930 -0.000000000520 -885.951297652980 -0.000000000050 -885.951297652990 -0.000000000010 -885.951297653 16 8.826166331365e+02 -5.712386679673e+03 2.116653532146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 4160749568 MDV= 3471242407 LenX= 3471242407 LenY= 3471167982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49600544e-01 -1.30553809e-01 2.19855986e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009689151 -0.011041276 0.001074044 -0.009227124 0.000743134 -0.004957634 -0.010408320 0.008593095 0.008580230 0.000301876 0.002504447 -0.002082394 0.008516256 0.006689283 -0.012408718 -0.009508835 0.001217276 -0.002348629 0.003060842 0.007405186 -0.003911923 -0.037196123 -0.005314435 -0.004253058 -0.004576304 0.008914504 0.004844687 -0.006867152 0.006090944 -0.003945839 0.001503504 0.005446079 0.007755080 0.008276634 -0.002591285 -0.012409867 -0.001624122 -0.008761110 -0.005058965 0.012523449 -0.007816394 -0.004491118 0.004930284 0.012508060 0.008151238 -0.002152482 -0.008042988 0.007450448 -0.002130328 -0.010322959 0.007486092 0.007371484 -0.006345251 -0.004253338 0.004357692 0.007680396 0.005584389 0.012961823 0.005157121 0.004245024 -0.004161140 0.003127817 -0.009488522 -0.011010826 -0.008108543 -0.011441575 0.002404553 0.000432471 0.007084994 0.003546159 0.006352253 -0.002294596 0.011245984 -0.004564894 -0.010049011 -0.002744376 -0.002824231 -0.009976379 0.003015727 -0.000908937 -0.003508830 -0.000073931 -0.006954207 0.001563354 0.014262697 -0.000870084 -0.001217911 0.000530157 0.005159285 0.003487501 -0.003830371 -0.001300152 -0.006324446 0.001062848 0.005152213 0.005779336 0.001084227 0.000468340 0.016936369 -0.000753870 0.006858882 -0.002209292 -0.001059174 -0.005103172 -0.006064297 -0.005123286 -0.005740418 -0.003248934 -0.008057695 0.000159221 -0.000621956 -0.000779930 -0.002525779 0.005807266 -0.001310036 -0.006173913 0.001639874 0.005412208 -0.003626096 -0.002167699 0.001260108 0.005502533 0.003951063 0.006502117 0.001840540 0.001692030 0.003190267 0.005592734 -0.001383066 -0.002242686 0.001981185 0.015460573 -0.005223474 -0.003130895 -0.001490963 0.006005777 -0.002119832 -0.000873209 -0.006664454 0.001896403 -0.000352099 0.003710215 -0.003286552 0.014260676 0.037196123 0.007019629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.971463486926 -885.971470210328 -0.000006723402 -885.971470163701 0.000000046628 -885.971470255994 -0.000000092293 -885.971470257875 -0.000000001882 -885.971470258624 -0.000000000749 -885.971470258605 0.000000000019 -885.971470258643 -0.000000000039 -885.971470259 8 8.812236066033e+02 -5.638349282536e+03 2.080458391729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 4160749568 MDV= 3471242407 LenX= 3471242407 LenY= 3471167982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.984436 -13.977357 -9.943860 -9.922653 -9.909136 -9.908908 -9.906186 -9.905735 -9.905646 -9.905624 -9.905282 -9.904580 -9.903652 -9.902967 -9.902259 -9.901955 -9.900681 -9.899704 -9.897977 -9.897770 -9.887948 -9.872382 -0.850701 -0.822786 -0.772009 -0.770777 -0.719719 -0.694609 -0.683263 -0.671936 -0.668120 -0.637710 -0.624747 -0.619512 -0.598172 -0.555556 -0.542904 -0.539663 -0.530687 -0.523308 -0.501336 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22.589742 22.598289 22.604574 22.634083 22.663208 22.676148 22.692820 22.697635 22.710872 22.722464 22.770934 22.793246 22.808191 31.546415 31.594718 22.048197 22.050044 15.958433 15.957296 15.952859 15.954567 15.951636 15.958650 15.957574 15.954941 15.956101 15.955995 15.954544 15.955352 15.955473 15.956064 15.957701 15.954200 15.957714 15.953962 15.956474 15.956347 1.619947 1.745718 1.536919 1.504931 1.460199 1.569403 1.491640 1.606445 1.621411 1.558235 1.416572 1.558979 1.477912 1.412599 1.540623 1.473808 1.494862 1.480557 1.373048 1.299956 0.999484 1.160314 1.187573 1.227383 1.238756 1.086394 1.096687 1.280460 1.302268 1.205878 1.191630 1.120327 1.239620 1.243259 1.249481 1.111005 1.229756 1.179613 1.059033 1.320481 1.176195 1.144589 1.255984 1.082768 1.136160 1.387279 1.356147 1.430956 1.324466 1.492452 1.288889 1.237114 1.161174 1.141387 1.191460 1.250196 1.717161 1.650136 1.406752 1.401351 1.391875 1.470769 1.087616 1.092811 1.502488 1.374284 1.440958 1.184951 1.277688 1.392155 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2.929045 2.919968 2.893209 2.912920 2.953119 2.862083 2.891537 2.715041 2.896536 2.803772 2.960962 2.848214 2.902083 2.652908 2.648681 2.859429 2.775825 2.788628 2.772122 2.763916 2.753771 2.780444 2.651541 2.633901 2.621440 2.601744 2.624260 2.738368 2.664371 2.566945 2.645740 2.682107 2.690958 3.026355 2.851369 2.836194 2.858621 2.814106 2.831570 2.940847 2.947800 3.225185 2.957058 3.663105 3.000984 3.284321 4.147016 57.407985 57.406431 57.397453 57.400742 57.405395 57.401613 57.404956 57.405087 57.404824 57.397334 57.398196 57.404370 57.401444 57.397837 57.398081 57.397164 57.386105 57.399557 57.379918 57.389135 80.071980 80.070671 8.812236066033D+02 PT5685.600S 2017-04-29T10:18:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.157906 -0.034111 0.145572 -0.521816 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0.75323 0.54030 0.92791 0.91438 0.76390 0.09893 0.03894 0.22973 1.17441 0.81409 0.75275 0.53947 0.91223 0.92610 0.76680 -0.01609 0.14057 0.24577 1.17442 0.81415 0.75433 0.54061 0.93027 0.90483 0.76881 0.12521 0.00138 0.23357 1.17431 0.81431 0.73464 0.68033 0.88554 0.85949 0.92526 0.17904 0.15015 0.21361 1.17429 0.81434 0.73337 0.69240 0.92931 0.83894 0.90694 0.21250 0.12577 0.20067 0.51253 0.28966 0.51582 0.29976 0.50918 0.29263 0.51300 0.25698 0.50832 0.25388 0.51653 0.26128 0.50868 0.27878 0.51417 0.26289 0.51305 0.26612 0.51576 0.23867 0.51057 0.32165 0.51668 0.27956 0.51602 0.24353 0.51636 0.23539 0.51932 0.24412 0.51601 0.25941 0.51601 0.26036 0.51658 0.25967 0.51662 0.26127 0.51613 0.25687 0.51400 0.26252 0.50874 0.30893 0.51348 0.26675 0.51510 0.24377 0.51353 0.27097 0.50818 0.31107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178297 -0.073363 0.171613 -0.466039 0.179916 -0.517488 0.272977 0.441654 -0.390233 -0.644143 -0.424941 -0.359202 -0.412447 -0.367976 -0.405356 -0.241497 -0.233608 -0.255825 -0.256084 -0.247584 -0.616686 -0.628525 0.197810 0.184419 0.198191 0.230018 0.237802 0.222188 0.212541 0.222941 0.220833 0.245562 0.167783 0.203763 0.240456 0.248244 0.236557 0.224576 0.223633 0.223751 0.222112 0.226999 0.223482 0.182335 0.219770 0.241129 0.215500 0.180741 0.00000 2.52017537e-01 -2.37455567e-02 1.49919621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6406 -0.0604 0.3811 0.7478 -131.1751 -121.5699 -130.2804 0.1237 -5.3049 2.5081 -3.5000 6.1053 -2.6053 0.1237 -5.3049 2.5081 57.9329 -20.3037 -2.7444 14.5364 9.4359 25.4654 10.7280 -18.5435 4.5199 6.2570 -5910.7621 -2804.7993 -1123.8162 180.5721 100.5990 209.2749 -21.8433 68.1175 -46.3812 -1546.0008 -1341.2380 -673.8884 44.1932 48.5375 65.5800 0 -885.9714703 3.781E-9 1.133E-5 -2.6021532,4.5391251,-1.9369719,0.0919491,-3.9440388,1.8647262 C01 [X(C20H26N2)] 0.2520175 -0.0237456 0.1499196 @ 0.000020101 0.000017630 0.000009705 -0.000018390 -0.000004373 -0.000004388 -0.000002978 -0.000015808 -0.000026946 -0.000005011 0.000024217 0.000005345 -0.000004995 0.000017338 0.000006723 -0.000006129 0.000032840 -0.000012848 -0.000001340 -0.000010320 0.000009830 0.000032888 -0.000012487 -0.000002968 0.000027891 -0.000031606 -0.000014652 -0.000011847 -0.000034445 0.000035441 0.000000277 -0.000002604 0.000006262 -0.000007769 0.000013389 0.000010743 0.000000677 -0.000010633 -0.000005197 -0.000030026 -0.000003101 -0.000008360 -0.000043079 -0.000004643 -0.000016209 -0.000000826 0.000003040 0.000008474 0.000001567 -0.000007485 0.000001077 0.000010773 -0.000000084 -0.000001425 0.000014657 0.000016836 0.000006517 0.000003704 0.000006137 0.000004577 0.000022398 -0.000017140 -0.000001484 0.000012674 0.000014804 0.000003491 0.000001226 -0.000004412 0.000003111 0.000000179 0.000006355 -0.000007910 0.000003811 -0.000006648 0.000002492 -0.000002962 -0.000007289 -0.000004545 -0.000009823 0.000004049 -0.000004820 -0.000000330 -0.000003127 0.000005098 0.000007571 0.000007430 -0.000005176 -0.000006994 0.000008912 -0.000007120 -0.000000614 -0.000004156 -0.000014300 0.000000945 0.000005588 0.000004696 -0.000000824 0.000006598 0.000009528 0.000001868 0.000006497 -0.000004851 0.000000099 -0.000004306 -0.000001549 0.000001240 -0.000004645 0.000002291 0.000000960 0.000005139 0.000006548 -0.000000154 -0.000003454 0.000005067 -0.000000753 -0.000004164 0.000007924 0.000005433 -0.000001508 0.000003586 0.000000814 0.000005794 -0.000002112 0.000006980 0.000000284 -0.000005662 -0.000002737 0.000007896 -0.000007742 -0.000001316 0.000003069 0.000010536 -0.000007123 -0.000000405 -0.000002918 -0.000000579 -0.000007028 -0.000004020 -0.000010237 -0.000008672 -0.000006522 -0.000001899 0.000000699 0.000004661 268.2273999999999 AuxInfo=1/0/N:21,22,10,20,18,19,17,16,9,13,14,15,11,4,12,6,7,8,5,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCC3CC3C3CCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s5s6;s3;s4;s1;s5;s2s9;s7;s8;s8;s11;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s6;s6;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000025391 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,10,20,18,19,17,16,9,13,14,15,11,4,12,6,7,8,5,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCC3CC3C3CCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s5s6;s3;s4;s1;s5;s2s9;s7;s8;s8;s11;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s6;s6;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30048.inp" -scrdir="/scratch/" chk=000025391-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000025391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000064 0.093882 0.024988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.456676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.6957827635 272 632 272 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,10,20,18,19,17,16,9,13,14,15,11,4,12,6,7,8,5,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCC3CC3C3CCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s5s6;s3;s4;s1;s5;s2s9;s7;s8;s8;s11;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s6;s6;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355536 0.000000 1.514174 5.129193 0.000000 2.513873 3.883075 1.558330 0.000000 2.343389 5.438067 1.532110 2.565924 0.000000 1.481542 6.208379 2.470014 3.715183 2.393706 0.000000 2.342745 6.045858 2.428870 3.624239 1.413800 1.515846 0.000000 2.539350 6.446227 1.559983 2.583592 2.539590 3.352039 3.401612 0.000000 3.044565 2.532320 2.603617 1.542281 3.032845 3.987364 3.799517 3.978178 0.000000 1.464615 6.050510 2.567561 3.282306 3.718903 2.500636 3.700191 2.977587 3.972311 0.000000 3.723927 5.699583 2.647470 3.216718 1.408001 3.731570 2.450832 3.334249 3.561411 5.071562 0.000000 4.438851 1.484309 3.960601 2.547927 4.490701 5.488871 5.332150 5.130267 1.541435 5.108151 4.789588 0.000000 3.721678 6.812942 3.764964 4.850491 2.453961 2.646824 1.408441 4.635585 4.814101 5.043143 2.851337 6.285240 0.000000 3.250394 7.671307 2.582057 3.888152 2.927209 3.497220 3.443337 1.422535 5.150846 3.687464 3.591340 6.418963 4.428143 0.000000 3.503919 6.732976 2.611274 2.958054 3.820211 4.580812 4.773480 1.419709 4.491934 3.481765 4.457369 5.307422 6.036044 2.431662 0.000000 4.710498 6.499565 3.901411 4.546079 2.432235 4.311013 2.812401 4.580822 4.619075 6.119906 1.415693 5.823968 2.458735 4.538691 5.785982 0.000000 4.709982 7.010627 4.334246 5.216839 2.815167 3.892392 2.431616 5.113515 5.151902 6.108762 2.458646 6.491373 1.416409 4.893797 6.459222 1.416867 0.000000 4.507382 8.903019 3.890576 5.040717 4.313479 4.768875 4.804573 2.470162 6.416718 4.634843 4.814709 7.579831 5.685818 1.410899 2.815352 5.691158 6.079106 0.000000 4.696886 8.108500 3.911665 4.363373 4.965222 5.616561 5.835820 2.469067 5.901456 4.476448 5.492123 6.664151 7.014896 2.813367 1.413759 6.729801 7.400838 2.437000 0.000000 5.116335 9.104200 4.421854 5.241614 5.173496 5.703169 5.858007 2.864203 6.742421 4.979841 5.650820 7.694146 6.875907 2.450422 2.452039 6.698457 7.246916 1.414382 1.412329 0.000000 6.614992 1.476977 6.362921 4.978026 6.809110 7.579317 7.485322 7.553813 3.832144 7.128879 7.022311 2.448686 8.284291 8.856296 7.625088 7.861736 8.448907 10.008817 8.937048 10.053380 0.000000 5.875926 1.476886 5.555564 4.506139 5.452950 6.451260 5.988749 6.946668 3.063185 6.830560 5.445485 2.473909 6.470644 8.024937 7.438572 5.960164 6.447713 9.319984 8.820456 9.682717 2.440966 0.000000 3.465081 4.217689 2.181462 1.109823 2.895832 4.550374 4.190500 2.754498 2.189757 4.233684 3.080555 2.802173 5.288764 4.006207 2.918742 4.451118 5.384775 5.025608 4.208302 5.116730 5.184165 4.710314 0.000000 2.761252 4.094607 2.185151 1.108938 3.507058 4.177582 4.426487 2.833216 2.163604 3.007302 4.277634 2.737567 5.742073 4.236119 2.758843 5.623490 6.238222 5.221945 4.114433 5.182169 4.972003 5.019165 1.777022 0.000000 2.178243 7.282498 3.076047 4.493822 3.060077 1.121234 2.178116 3.468788 4.995534 2.720642 4.326021 6.486160 3.070645 3.222088 4.677026 4.833799 4.331300 4.295284 5.477008 5.326244 8.628177 7.558497 5.252779 4.855858 0.000000 2.141275 6.191676 3.358078 4.351988 3.248786 1.108760 2.202464 4.388211 4.285331 2.914595 4.516771 5.711334 2.979576 4.595832 5.538799 4.938129 4.319728 5.837634 6.610433 6.746312 7.556163 6.407559 5.286736 4.749914 1.791436 0.000000 2.663592 2.734356 2.819176 2.172402 3.297410 3.531101 3.670577 4.283476 1.104903 3.484433 4.124193 2.173548 4.708603 5.381384 4.884216 5.063134 5.309673 6.680333 6.288400 7.075855 4.053895 3.357139 3.096367 2.518494 4.579983 3.586145 0.000000 3.422009 2.844496 2.849536 2.173110 2.681601 4.009236 3.429863 4.266720 1.105489 4.613309 2.897459 2.187947 4.189326 5.246652 5.000259 3.751516 4.314463 6.571342 6.377190 7.064141 4.244078 2.802821 2.530203 3.078212 5.046892 4.309814 1.778795 0.000000 2.171887 7.092471 3.017215 3.982910 4.105304 2.857656 4.048474 2.875948 4.900538 1.116541 5.419872 6.062543 5.335215 3.245300 3.315265 6.438321 6.403990 3.941243 4.003044 4.284470 8.163358 7.842415 4.781205 3.713057 2.629056 3.428306 4.524951 5.470737 0.000000 2.115824 5.660237 2.757755 2.970399 4.156302 3.439725 4.443255 3.078454 3.758203 1.103939 5.391750 4.627189 5.833322 4.087588 3.156840 6.583992 6.768871 4.933336 4.196754 4.987823 6.577345 6.622699 3.872507 2.348857 3.769117 3.853644 3.390821 4.597666 1.793965 0.000000 2.107094 6.241669 3.477090 4.082438 4.440303 2.751161 4.144118 4.059278 4.446328 1.106311 5.829345 5.520497 5.369179 4.670330 4.576195 6.755596 6.563705 5.606966 5.532852 5.995821 7.295066 7.036990 5.118045 3.788410 2.974286 2.734560 3.712070 5.087281 1.798930 1.781940 0.000000 4.268222 5.619043 2.930726 3.104949 2.181832 4.573658 3.447253 3.381598 3.611094 5.492900 1.096129 4.581116 3.947427 3.820461 4.219441 2.184893 3.452613 4.890389 5.207549 5.502934 6.808394 5.422454 2.595755 4.125682 5.157182 5.401997 4.406935 3.043410 5.834593 5.613861 6.349473 0.000000 5.068877 2.163184 4.274118 2.806255 4.702416 6.108962 5.746474 5.256823 2.187977 5.804369 4.703461 1.125505 6.635363 6.527965 5.330336 5.746128 6.625088 7.610793 6.610567 7.655003 2.792151 2.762802 2.596268 3.106986 7.062220 6.471180 3.101709 2.525638 6.657102 5.293885 6.360129 4.255485 0.000000 4.540488 2.098003 4.189946 2.731058 5.040028 5.772946 5.867499 5.187123 2.168362 4.890666 5.512492 1.108720 6.962924 6.560022 5.120683 6.661031 7.304166 7.619390 6.421009 7.568513 2.576516 3.400961 3.073139 2.451981 6.693922 5.995919 2.537081 3.091506 5.832356 4.209820 5.276178 5.277037 1.791581 0.000000 4.264884 7.493322 4.611822 5.739622 3.450764 2.946924 2.183999 5.459438 5.618487 5.447129 3.947563 7.088044 1.096233 5.148448 6.865461 3.452697 2.185306 6.336777 7.800916 7.582233 8.969056 7.137201 6.278587 6.554875 3.192299 2.965295 5.340212 5.042190 5.696950 6.347176 5.585831 5.043639 7.537468 7.733755 0.000000 3.243703 7.787016 2.768917 4.238729 2.574815 3.022504 2.751995 2.180841 5.264585 3.945366 3.230368 6.662151 3.523956 1.095591 3.428446 3.901305 4.027301 2.167876 3.908719 3.436791 9.076028 7.976272 4.441498 4.769653 2.675776 4.099635 5.413338 5.176103 3.584448 4.564788 4.787174 3.735113 6.824175 6.942385 4.182876 0.000000 3.691663 6.057992 2.831326 2.587472 4.185831 4.983257 5.216847 2.185888 4.063702 3.594253 4.802526 4.611770 6.529312 3.433143 1.094573 6.200164 6.940780 3.909643 2.162202 3.432068 6.807375 6.905547 2.529403 2.087065 5.264521 5.826122 4.507138 4.740063 3.690714 2.962337 4.619337 4.457130 4.625028 4.276929 7.382099 4.347349 0.000000 5.745569 6.987654 4.814587 5.286972 3.427435 5.405441 3.908246 5.383799 5.326268 7.144127 2.179490 6.358109 3.447935 5.321710 6.480885 1.095875 2.178590 6.350926 7.350565 7.302413 8.273272 6.303882 5.004918 6.377752 5.907687 6.022977 5.891541 4.393767 7.452493 7.542831 7.813359 2.515212 6.115070 7.254375 4.353206 4.742847 6.869527 0.000000 5.744624 7.809751 5.429215 6.285840 3.911086 4.811757 3.427452 6.173741 6.127751 7.127216 3.447880 7.410883 2.180427 5.852566 7.521471 2.178906 1.095960 6.958670 8.414059 8.176737 9.237228 7.098736 6.423749 7.317631 5.174182 5.114624 6.261787 5.225908 7.400465 7.826356 7.518653 4.353192 7.521961 8.274545 2.515864 4.926887 8.024007 2.502642 0.000000 5.261193 9.831029 4.754642 6.010335 4.936418 5.257471 5.233536 3.457307 7.317738 5.421308 5.352901 8.547281 5.906941 2.173589 3.911500 6.009927 6.264459 1.096196 3.433282 2.180134 10.987347 10.162663 6.000199 6.258896 4.620046 6.293205 7.544179 7.378239 4.645865 5.848942 6.307607 5.521385 8.579795 8.641357 6.449124 2.488612 5.005822 6.619997 7.026494 0.000000 5.548038 8.517783 4.785134 4.976777 5.928609 6.582146 6.851732 3.455821 6.498664 5.177366 6.411365 7.057237 8.061035 3.909642 2.175665 7.689210 8.426575 3.433609 1.096320 2.178195 9.193606 9.334160 4.748980 4.553896 6.474552 7.532567 6.917151 7.068038 4.737760 4.712758 6.188454 6.016973 6.946923 6.684012 8.859154 5.004979 2.478737 8.261464 9.447690 4.344181 0.000000 6.170957 10.150315 5.517495 6.306031 6.234650 6.710475 6.882032 3.959995 7.818678 5.938183 6.649330 8.723951 7.841230 3.445027 3.446703 7.636879 8.181175 2.184501 2.182555 1.095802 11.055960 10.746279 6.133292 6.196645 6.243670 7.741094 8.157709 8.145928 5.156126 5.927490 6.912101 6.465527 8.646509 8.557929 8.510610 4.341909 4.335276 8.181698 9.065202 2.517925 2.515490 0.000000 6.565712 2.122091 6.407626 4.996690 7.083967 7.662206 7.761821 7.494753 4.053517 6.854207 7.452438 2.674352 8.698118 8.852737 7.412458 8.418281 8.991390 9.934729 8.675021 9.864269 1.104989 3.396074 5.279349 4.745120 8.655167 7.645072 4.168304 4.707144 7.871543 6.181735 6.986252 7.229870 3.140568 2.318013 9.369269 9.171361 6.514399 8.911045 9.848573 10.951620 8.839876 10.833928 0.000000 7.206841 2.181709 6.734061 5.271553 7.136963 8.203001 7.965907 7.815097 4.277694 7.776671 7.159172 2.795740 8.736585 9.121827 7.799450 8.000258 8.743099 10.217599 9.055072 10.196093 1.121528 2.787796 5.240795 5.315343 9.237179 8.293813 4.740103 4.587446 8.756648 7.180731 8.066837 6.788225 2.673387 2.993409 9.505454 9.388020 6.957176 8.283630 9.515812 11.204456 9.252159 11.166107 1.800213 0.000000 7.335592 2.122389 7.212254 5.911838 7.555103 8.185007 8.099045 8.485972 4.636605 7.863527 7.769821 3.404209 8.794053 9.752540 8.635360 8.485243 8.966799 10.951086 9.968826 11.057026 1.105130 2.668669 6.183155 5.942374 9.261280 8.032832 4.701966 4.936879 8.935127 7.378268 7.909819 7.637887 3.804947 3.586411 9.394324 9.898869 7.844185 8.881478 9.678941 11.905757 10.252432 12.075151 1.788266 1.799455 0.000000 5.234576 2.129074 4.980796 4.195288 4.666523 5.615223 5.060703 6.442940 2.732893 6.328913 4.685923 2.749803 5.437281 7.397480 7.124056 5.077322 5.435111 8.743438 8.514373 9.248055 3.396908 1.102350 4.498845 4.870175 6.724527 5.546930 2.924230 2.187659 7.310582 6.290187 6.524398 4.843983 3.142491 3.756908 6.070866 7.227079 6.737460 5.493136 6.065479 9.517851 9.140132 10.329079 4.227484 3.821794 3.645432 0.000000 6.715447 2.117087 6.541366 5.537194 6.401008 7.203783 6.792780 7.974242 4.048065 7.626118 6.417505 3.419488 7.171504 9.034641 8.483543 6.806812 7.169286 10.351596 9.874881 10.738487 2.637752 1.104859 5.799957 5.990973 8.323674 7.019765 4.150613 3.805236 8.674700 7.440695 7.708574 6.458626 3.768726 4.206868 7.729899 8.939451 7.934509 7.124136 7.724178 11.179385 10.382143 11.807912 3.638441 3.068338 2.384266 1.782996 0.000000 6.427968 2.176487 5.855329 4.741432 5.674997 7.029099 6.390666 7.125504 3.496100 7.440752 5.405209 2.791937 6.818402 8.188993 7.555040 5.891828 6.578486 9.429401 8.883972 9.748418 2.803979 1.121780 4.680710 5.325398 8.106230 7.123153 4.069056 3.107682 8.390005 7.190708 7.779070 5.197743 2.607799 3.766723 7.582990 8.174761 7.020548 6.056575 7.195530 10.268650 9.361855 10.782987 3.819595 2.687449 3.142755 1.800733 1.801221 0.000000 C20H26N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:21,22,10,20,18,19,17,16,9,13,14,15,11,4,12,6,7,8,5,3,2,1/E:(1,2)(5,6)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3/rA:48NNCCC3CC3C3CCC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s1;s5s6;s3;s4;s1;s5;s2s9;s7;s8;s8;s11;s13s16;s14;s15;s18s19;s2;s2;s4;s4;s6;s6;s9;s9;s10;s10;s10;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587876 0.1916748 0.1521690 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 15127 LenP2D= 47577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.69D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -885.615966915466 -885.746717725516 -0.130750810050 -885.964959492860 -0.218241767344 -885.964975691067 -0.000016198207 -885.971239919033 -0.006264227966 -885.971461898731 -0.000221979698 -885.971490421040 -0.000028522309 -885.971495266911 -0.000004845871 -885.971371217752 0.000124049159 -885.971371764420 -0.000000546669 -885.971371607570 0.000000156850 -885.971371928682 -0.000000321112 -885.971371935031 -0.000000006349 -885.971371935382 -0.000000000350 -885.971371935568 -0.000000000187 -885.971371935516 0.000000000052 -885.971371936 16 8.812242086370e+02 -5.638350229962e+03 2.080458866626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 4160749568 MDV= 3471241951 LenX= 3471241951 LenY= 3471167526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449810. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.02D+02 6.88D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 7.37D+01 1.61D+00. 144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.55D-01 5.87D-02. 144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 5.61D-05 7.06D-04. 73 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.09D-08 8.61D-06. 3 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.31D-12 7.09D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.60D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.661 -11.210 248.531 -3.606 6.035 185.700 355.175 -5.301 455.613 -4.894 28.538 357.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4132.100S 2017-04-29T10:27:53.000+02:00 -13.98443 -13.97734 -9.94385 -9.92266 -9.90913 -9.90890 -9.90617 -9.90572 -9.90565 -9.90562 -9.90528 -9.90457 -9.90364 -9.90297 -9.90226 -9.90195 -9.90068 -9.89971 -9.89798 -9.89777 -9.88793 -9.87237 -0.85070 -0.82278 -0.77200 -0.77078 -0.71971 -0.69461 -0.68326 -0.67194 -0.66812 -0.63771 -0.62475 -0.61951 -0.59817 -0.55555 -0.54290 -0.53966 -0.53069 -0.52330 -0.50133 -0.49227 -0.46312 -0.44210 -0.42865 -0.41821 -0.41441 -0.41178 -0.40416 -0.40105 -0.39278 -0.39003 -0.38679 -0.37551 -0.37014 -0.36893 -0.36436 -0.35514 -0.34890 -0.33850 -0.33373 -0.32782 -0.32095 -0.31818 -0.31293 -0.31216 -0.31143 -0.30517 -0.30029 -0.29486 -0.28969 -0.28120 -0.27444 -0.26929 -0.22696 -0.22201 -0.21911 -0.21014 -0.15404 -0.14862 -0.03963 -0.03838 -0.03462 -0.02719 0.07584 0.08102 0.08242 0.08852 0.09397 0.09694 0.10300 0.11027 0.11342 0.11650 0.12182 0.12659 0.13002 0.13341 0.13450 0.13897 0.14396 0.14433 0.14881 0.15039 0.15763 0.16055 0.16492 0.17300 0.17438 0.18361 0.18679 0.18990 0.19340 0.19537 0.19879 0.20379 0.21030 0.21266 0.21787 0.22141 0.22395 0.23514 0.23612 0.24057 0.24823 0.25032 0.25163 0.25423 0.26101 0.26748 0.27175 0.27765 0.28179 0.28972 0.29557 0.30435 0.30943 0.31071 0.31469 0.31816 0.32336 0.33644 0.33862 0.34372 0.34887 0.35282 0.35918 0.36376 0.36533 0.36999 0.37217 0.37689 0.38803 0.39310 0.39617 0.39936 0.40216 0.40906 0.41926 0.42403 0.42479 0.42812 0.43190 0.44139 0.44837 0.45276 0.46227 0.47198 0.47889 0.48576 0.49259 0.50418 0.51158 0.52486 0.53484 0.54676 0.55110 0.55360 0.56112 0.56658 0.58139 0.59260 0.61619 0.62430 0.62792 0.63526 0.64161 0.65320 0.66379 0.66684 0.68667 0.69257 0.72158 0.73320 0.75219 0.75806 0.78079 0.80299 0.81700 0.84743 0.87969 0.88285 0.89547 0.91055 0.91566 0.92454 0.92990 0.93921 0.94291 0.94929 0.97022 0.97676 0.98709 0.99447 1.01828 1.03225 1.03524 1.04385 1.04546 1.06128 1.06737 1.07595 1.08003 1.10351 1.11311 1.12368 1.13464 1.14063 1.14969 1.15713 1.16121 1.18533 1.19961 1.21600 1.23420 1.23997 1.25460 1.26381 1.29861 1.33060 1.34136 1.35598 1.37631 1.39507 1.43691 1.48404 1.49447 1.54027 1.57652 1.65647 22.32497 22.40041 22.53385 22.53790 22.56539 22.57222 22.58474 22.58975 22.59830 22.60457 22.63408 22.66322 22.67615 22.69282 22.69764 22.71088 22.72248 22.77095 22.79325 22.80820 31.54643 31.59472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178539 -0.073274 0.172373 -0.466085 0.179938 -0.517493 0.272924 0.441497 -0.390133 -0.644181 -0.425011 -0.359016 -0.412466 -0.368062 -0.405439 -0.241479 -0.233651 -0.255800 -0.256053 -0.247615 -0.616697 -0.628711 0.197770 0.184379 0.198212 0.230043 0.237738 0.222133 0.212535 0.222948 0.220846 0.245536 0.167728 0.203710 0.240474 0.248264 0.236574 0.224564 0.223644 0.223753 0.222095 0.227013 0.223477 0.182322 0.219767 0.241159 0.215521 0.180771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C C C C C C C C C C C C C -0.178539 -0.073274 0.172373 -0.083937 0.179938 -0.089238 0.272924 0.441497 0.069738 0.012148 -0.179475 0.012421 -0.171992 -0.119799 -0.168865 -0.016914 -0.010007 -0.032048 -0.033958 -0.020603 0.008870 0.008739 0.00000 2.46911176e-01 -8.33760444e-03 -1.59943322e-01 2.30661335e+02 -1.12097952e+01 2.48530871e+02 -3.60590167e+00 6.03533643e+00 1.85700127e+02 -11.6810 -8.9455 -6.6468 -0.0004 -0.0003 0.0004 16.2726 19.5385 32.8854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5418 18.4193 32.8792 45.7571 67.0315 70.2333 101.4896 105.3928 120.2319 155.2546 184.9997 198.6586 208.1243 218.9163 226.0145 240.3690 252.0830 259.5302 282.2561 308.1747 329.9701 338.0397 362.0957 402.9388 418.6198 430.2258 452.3506 465.4609 479.8085 512.5600 554.2652 588.5173 616.6237 630.3393 638.8102 688.8269 705.1758 727.8683 742.4442 760.8630 770.2058 805.1736 818.2601 830.5785 854.6031 869.3487 882.5151 904.4051 932.7869 945.4227 979.1562 984.8079 987.4244 989.5559 995.0460 1012.4449 1014.2491 1023.3143 1029.4712 1031.3842 1048.2983 1068.0003 1076.9097 1084.8434 1092.2116 1093.6099 1109.0435 1115.6240 1130.0288 1151.7130 1159.0656 1166.8204 1170.2637 1172.0584 1184.0894 1188.3157 1195.8206 1212.9578 1227.5987 1249.8085 1262.2875 1275.0073 1286.3638 1291.7811 1300.1659 1322.5000 1333.3126 1346.6990 1373.2606 1375.8483 1394.2171 1415.7093 1430.9119 1432.6179 1439.4157 1448.9507 1458.8395 1459.8570 1460.3343 1463.5203 1473.1720 1473.5793 1475.7939 1479.1721 1482.5208 1482.9852 1489.7902 1490.5191 1585.5549 1598.9458 1607.1399 1622.1199 2799.0788 2832.9736 2834.1312 2850.2888 2885.7226 2962.1717 2976.8195 2992.1408 3003.6529 3012.8202 3013.3650 3013.9794 3029.1425 3070.6909 3072.9934 3073.9686 3090.6974 3119.4567 3120.1653 3126.8198 3127.5673 3140.6233 3142.3324 3151.1512 3160.0198 3163.1143 2.6245 3.5180 3.7611 4.2104 4.6041 3.7373 3.2498 2.2858 2.1428 3.2550 2.4273 1.9167 2.8896 1.2220 1.4365 1.8260 1.6090 2.8507 2.8414 3.6990 2.4888 3.9799 3.0624 2.8268 2.5371 2.6009 4.9255 3.2682 3.2101 3.4456 3.4300 4.9061 6.3297 4.7646 5.5861 4.9986 1.6622 2.6151 1.6516 1.5565 1.4524 1.8674 4.1160 3.5161 1.2484 1.5166 2.3164 1.7878 1.6772 1.4574 1.3877 1.8712 1.5372 5.4659 1.3448 2.4265 1.9753 2.1175 2.0648 1.6132 3.5358 2.9660 1.9494 1.9779 1.6029 1.5920 1.3228 1.8029 1.3951 1.4635 1.5703 2.5277 1.1002 1.0615 2.5352 1.9130 1.1403 1.7822 3.1913 2.1621 2.5843 1.6147 1.5660 1.1862 1.3521 1.4120 1.8536 1.4658 1.5649 4.5251 5.8455 1.1442 1.1897 2.1315 1.1702 2.3793 1.0921 1.0580 1.0705 1.0703 1.9493 1.1975 1.0847 1.6920 1.1981 1.0779 1.0855 1.0871 5.9384 7.0872 6.0055 7.1174 1.0704 1.0579 1.0720 1.0579 1.0536 1.0586 1.0855 1.0814 1.0667 1.0872 1.0869 1.0715 1.0715 1.1026 1.0987 1.1008 1.0993 1.0842 1.0853 1.0895 1.0877 1.0945 1.0922 1.0944 1.1003 1.1005 0.0004 0.0007 0.0024 0.0052 0.0122 0.0109 0.0197 0.0150 0.0183 0.0462 0.0489 0.0446 0.0737 0.0345 0.0432 0.0622 0.0602 0.1131 0.1334 0.2070 0.1597 0.2680 0.2366 0.2704 0.2620 0.2836 0.5938 0.4172 0.4354 0.5333 0.6208 1.0012 1.4180 1.1154 1.3431 1.3974 0.4870 0.8163 0.5364 0.5309 0.5076 0.7133 1.6237 1.4291 0.5372 0.6753 1.0629 0.8616 0.8598 0.7675 0.7839 1.0693 0.8830 3.1535 0.7845 1.4655 1.1972 1.3064 1.2893 1.0111 2.2893 1.9933 1.3320 1.3715 1.1266 1.1218 0.9586 1.3221 1.0496 1.1437 1.2429 2.0276 0.8878 0.8592 2.0942 1.5916 0.9608 1.5449 2.8336 1.9898 2.4261 1.5466 1.5267 1.1663 1.3467 1.4551 1.9415 1.5663 1.7388 5.0469 6.6948 1.3511 1.4352 2.5774 1.4285 2.9431 1.3694 1.3284 1.3451 1.3507 2.4925 1.5321 1.3919 2.1812 1.5514 1.3966 1.4195 1.4230 8.7959 10.6756 9.1392 11.0341 4.9410 5.0026 5.0734 5.0636 5.1694 5.4727 5.6676 5.7042 5.6702 5.8143 5.8147 5.7346 5.7926 6.1254 6.1131 6.1288 6.1871 6.2162 6.2254 6.2762 6.2686 6.3605 6.3540 6.4027 6.4732 6.4872 0.4232 0.0273 0.1699 0.2276 0.1156 0.0918 1.4173 0.1487 0.7300 0.2704 0.1702 0.8666 1.7656 0.7931 3.0010 0.2292 0.2976 0.2386 6.9085 1.9712 9.1975 12.2052 1.1247 0.1387 0.3857 5.6362 0.3472 3.9952 10.9498 2.5325 14.6233 2.9208 0.3743 6.5274 7.6807 0.6468 49.5345 15.8783 21.7358 56.5565 33.8417 7.4109 18.3848 0.5642 0.0528 1.9828 3.4788 1.4349 0.9498 0.5813 0.1208 17.7216 8.3957 1.1170 0.5874 5.1042 16.9635 7.3427 18.5468 12.5822 15.0988 10.2909 3.3761 2.0315 9.0500 7.1040 6.3456 0.9491 5.0863 8.4358 11.9187 3.0748 0.4125 0.2084 15.3772 2.4330 3.6486 16.8741 16.9488 4.6862 8.4528 2.5634 24.7098 6.2031 1.0526 2.4871 6.5608 2.0006 14.8179 4.9540 3.1928 2.5626 1.8295 11.6671 4.4156 6.0144 1.2618 17.2090 13.9207 18.4557 10.6573 10.5991 16.4336 10.3308 24.0169 5.9232 15.8895 3.2699 0.9755 0.7549 10.6609 0.8876 74.4138 71.7306 91.7553 228.0638 109.6511 34.1512 49.3906 12.3516 30.5247 15.8078 41.1246 69.3616 44.4806 26.0106 15.8472 53.8217 44.1804 2.1598 2.8295 3.9841 4.1659 28.3909 23.2202 40.6155 35.1170 20.9150 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 -0.02 0.01 -0.07 0.04 0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 0.00 -0.02 -0.02 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 -0.03 0.00 0.03 -0.08 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 -0.01 0.03 0.00 -0.04 0.02 0.00 -0.04 0.01 -0.01 0.06 0.00 0.00 0.01 0.01 -0.01 0.04 0.01 -0.04 -0.13 -0.02 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